Isobutyric acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2642c315-501b-4c19-b551-e0f464d8fd22
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
IUPAC Name	2-methylpropanoic acid
SMILES (Canonical)	CC(C)C(=O)O
SMILES (Isomeric)	CC(C)C(=O)O
InChI	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChI Key	KQNPFQTWMSNSAP-UHFFFAOYSA-N
Popularity	3,102 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₈O₂
Molecular Weight	88.11 g/mol
Exact Mass	88.052429494 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	0.80
Atomic LogP (AlogP)	0.73
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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2-Methylpropanoic acid

79-31-2

Isobutanoic acid

2-Methylpropionic acid

Dimethylacetic acid

Iso-butyric acid

Isopropylformic acid

Propanoic acid, 2-methyl-

Isobutyrate

Cenex RP b2

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	-	0.7906	79.06%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7080	70.80%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9672	96.72%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9969	99.69%
CYP3A4 substrate	-	0.8510	85.10%
CYP2C9 substrate	+	0.7071	70.71%
CYP2D6 substrate	-	0.9049	90.49%
CYP3A4 inhibition	-	0.9818	98.18%
CYP2C9 inhibition	-	0.9496	94.96%
CYP2C19 inhibition	-	0.9886	98.86%
CYP2D6 inhibition	-	0.9649	96.49%
CYP1A2 inhibition	-	0.9500	95.00%
CYP2C8 inhibition	-	0.9992	99.92%
CYP inhibitory promiscuity	-	0.9908	99.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6742	67.42%
Carcinogenicity (trinary)	Non-required	0.7916	79.16%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9764	97.64%
Skin irritation	+	0.8881	88.81%
Skin corrosion	+	0.9367	93.67%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8378	83.78%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8830	88.30%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	0.7262	72.62%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5129	51.29%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	-	0.9542	95.42%
Androgen receptor binding	-	0.9111	91.11%
Thyroid receptor binding	-	0.8931	89.31%
Glucocorticoid receptor binding	-	0.9093	90.93%
Aromatase binding	-	0.9064	90.64%
PPAR gamma	-	0.8702	87.02%
Honey bee toxicity	-	0.9705	97.05%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.5214	52.14%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.69%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.92%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Capsicum annuum var. glabriusculum